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DOE OSTI2020

Materials Data on Ag3Pd13Pb6 by Materials Project

Pd13Ag3Pb6 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. there are eight inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to five Pd, two Ag, and four Pb atoms. There are a spread of Pd–Pd bond distances ranging from 2.96–3.14 Å. Both Pd–Ag bond lengths are 2.84 Å. There are a spread of Pd–Pb bond distances ranging from 2.78–2.92 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to six Pd, two Ag, and five Pb atoms. There are a spread of Pd–Pd bond distances ranging from 2.88–3.11 Å. There are one shorter (2.84 Å) and one longer (3.31 Å) Pd–Ag bond lengths. There are a spread of Pd–Pb bond distances ranging from 2.80–3.28 Å. In the third Pd site, Pd is bonded in a 6-coordinate geometry to five Pd, three Ag, and three Pb atoms. There are a spread of Pd–Pd bond distances ranging from 2.95–3.16 Å. There are a spread of Pd–Ag bond distances ranging from 2.75–2.89 Å. There are a spread of Pd–Pb bond distances ranging from 2.73–2.88 Å. In the fourth Pd site, Pd is bonded to six Pd, two equivalent Ag, and four Pb atoms to form distorted PdAg2Pd6Pb4 cuboctahedra that share corners with two equivalent PdAg2Pd6Pb4 cuboctahedra and faces with four equivalent PdAgPd6Pb5 cuboctahedra. There are two shorter (2.86 Å) and two longer (3.01 Å) Pd–Pd bond lengths. Both Pd–Ag bond lengths are 2.92 Å. There are two shorter (2.94 Å) and two longer (3.00 Å) Pd–Pb bond lengths. In the fifth Pd site, Pd is bonded in a 12-coordinate geometry to six Pd, two equivalent Ag, and four Pb atoms. There are two shorter (2.82 Å) and two longer (3.10 Å) Pd–Pd bond lengths. Both Pd–Ag bond lengths are 2.88 Å. There are two shorter (2.80 Å) and two longer (2.90 Å) Pd–Pb bond lengths. In the sixth Pd site, Pd is bonded in a 11-coordinate geometry to five Pd, one Ag, and five Pb atoms. There are one shorter (2.98 Å) and one longer (3.08 Å) Pd–Pd bond lengths. The Pd–Ag bond length is 2.81 Å. There are a spread of Pd–Pb bond distances ranging from 2.82–3.06 Å. In the seventh Pd site, Pd is bonded in a 12-coordinate geometry to six Pd, two equivalent Ag, and four Pb atoms. Both Pd–Ag bond lengths are 2.88 Å. There are two shorter (2.75 Å) and two longer (2.86 Å) Pd–Pb bond lengths. In the eighth Pd site, Pd is bonded to six Pd, one Ag, and five Pb atoms to form distorted PdAgPd6Pb5 cuboctahedra that share a cornercorner with one PdAgPd6Pb5 cuboctahedra and faces with four PdAg2Pd6Pb4 cuboctahedra. The Pd–Ag bond length is 2.94 Å. There are a spread of Pd–Pb bond distances ranging from 2.89–3.04 Å. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a distorted body-centered cubic geometry to eight Pd atoms. In the second Ag site, Ag is bonded in a 7-coordinate geometry to eight Pd atoms. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 11-coordinate geometry to nine Pd atoms. In the second Pb site, Pb is bonded in a 10-coordinate geometry to nine Pd atoms. In the third Pb site, Pb is bonded in a 10-coordinate geometry to ten Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P3Pb5O13 by Materials Project

Pb5P3O13 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Pb+2.40+ sites. In the first Pb+2.40+ site, Pb+2.40+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–2.94 Å. In the second Pb+2.40+ site, Pb+2.40+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.48–3.09 Å. In the third Pb+2.40+ site, Pb+2.40+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–3.06 Å. In the fourth Pb+2.40+ site, Pb+2.40+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.49–3.05 Å. There are three inequivalent P+4.67+ sites. In the first P+4.67+ site, P+4.67+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P+4.67+ site, P+4.67+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the third P+4.67+ site, P+4.67+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to six Pb+2.40+ atoms to form face-sharing OPb6 octahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Pb3I14 by Materials Project

Ca3Pb3I14 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of two Ca3Pb3I14 sheets oriented in the (-1, 0, 1) direction. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ca–I bond distances ranging from 3.14–3.76 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ca–I bond distances ranging from 3.15–3.60 Å. In the third Ca2+ site, Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share edges with two equivalent CaI6 octahedra and edges with four PbI6 octahedra. There are a spread of Ca–I bond distances ranging from 3.15–3.19 Å. There are three inequivalent Pb+2.67+ sites. In the first Pb+2.67+ site, Pb+2.67+ is bonded to six I1- atoms to form PbI6 octahedra that share edges with two equivalent CaI6 octahedra and edges with two equivalent PbI6 octahedra. There are a spread of Pb–I bond distances ranging from 3.18–3.30 Å. In the second Pb+2.67+ site, Pb+2.67+ is bonded to six I1- atoms to form edge-sharing PbI6 octahedra. There are a spread of Pb–I bond distances ranging from 3.15–3.19 Å. In the third Pb+2.67+ site, Pb+2.67+ is bonded to six I1- atoms to form PbI6 octahedra that share edges with two equivalent CaI6 octahedra and edges with two equivalent PbI6 octahedra. There are a spread of Pb–I bond distances ranging from 3.17–3.26 Å. There are fourteen inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Pb+2.67+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Pb+2.67+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Pb+2.67+ atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Pb+2.67+ atoms. In the fifth I1- site, I1- is bonded in an L-shaped geometry to two equivalent Ca2+ atoms. In the sixth I1- site, I1- is bonded in an L-shaped geometry to two equivalent Ca2+ atoms. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Pb+2.67+ atoms. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Pb+2.67+ atoms. In the ninth I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and one Pb+2.67+ atom. In the tenth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Pb+2.67+ atom. In the eleventh I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and one Pb+2.67+ atom. In the twelfth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Pb+2.67+ atom. In the thirteenth I1- site, I1- is bonded in a 1-coordinate geometry to one Ca2+ and two equivalent Pb+2.67+ atoms. In the fourteenth I1- site, I1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Pb+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgPb5 by Materials Project

MgPb5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg is bonded in a 10-coordinate geometry to ten Pb atoms. There are a spread of Mg–Pb bond distances ranging from 3.36–3.51 Å. There are five inequivalent Pb sites. In the first Pb site, Pb is bonded to twelve Pb atoms to form PbPb12 cuboctahedra that share corners with twelve PbPb12 cuboctahedra, edges with three equivalent PbMg4Pb8 cuboctahedra, and faces with six PbPb12 cuboctahedra. There are a spread of Pb–Pb bond distances ranging from 3.49–3.58 Å. In the second Pb site, Pb is bonded to four equivalent Mg and eight Pb atoms to form a mixture of distorted corner, edge, and face-sharing PbMg4Pb8 cuboctahedra. There are a spread of Pb–Pb bond distances ranging from 3.41–3.53 Å. In the third Pb site, Pb is bonded in a 12-coordinate geometry to two equivalent Mg and four Pb atoms. In the fourth Pb site, Pb is bonded in a 12-coordinate geometry to two equivalent Mg and six Pb atoms. In the fifth Pb site, Pb is bonded in a 12-coordinate geometry to two equivalent Mg and two equivalent Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si3Pb11O17 by Materials Project

Pb11Si3O17 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twenty-two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.32–2.38 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–3.11 Å. In the third Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.71 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.99 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.21–2.99 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.21–2.36 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.25–2.81 Å. In the eighth Pb2+ site, Pb2+ is bonded to four O2- atoms to form distorted PbO4 trigonal pyramids that share corners with two SiO4 tetrahedra, a cornercorner with one PbO4 trigonal pyramid, and an edgeedge with one PbO5 square pyramid. There are a spread of Pb–O bond distances ranging from 2.28–2.61 Å. In the ninth Pb2+ site, Pb2+ is bonded to four O2- atoms to form distorted PbO4 trigonal pyramids that share a cornercorner with one SiO4 tetrahedra, corners with two PbO4 trigonal pyramids, and an edgeedge with one PbO5 square pyramid. There are a spread of Pb–O bond distances ranging from 2.32–2.43 Å. In the tenth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.25–2.66 Å. In the eleventh Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.24 Å) and two longer (2.27 Å) Pb–O bond lengths. In the twelfth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.27–2.78 Å. In the thirteenth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.29–2.89 Å. In the fourteenth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–3.16 Å. In the fifteenth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.23–3.10 Å. In the sixteenth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–3.15 Å. In the seventeenth Pb2+ site, Pb2+ is bonded to four O2- atoms to form distorted PbO4 trigonal pyramids that share corners with two SiO4 tetrahedra and a cornercorner with one PbO4 trigonal pyramid. There are a spread of Pb–O bond distances ranging from 2.29–2.52 Å. In the eighteenth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.24–3.14 Å. In the nineteenth Pb2+ site, Pb2+ is bonded to five O2- atoms to form distorted PbO5 square pyramids that share corners with three SiO4 tetrahedra and edges with two PbO4 trigonal pyramids. There are a spread of Pb–O bond distances ranging from 2.26–2.73 Å. In the twentieth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.27–2.57 Å. In the twenty-first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.20–3.09 Å. In the twenty-second Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.23–2.29 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one PbO5 square pyramid, a cornercorner with one SiO4 tetrahedra, and a cornercorner with one PbO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.65 Å) and one longer (1.67 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one PbO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one PbO5 square pyramid and a cornercorner with one PbO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and a cornercorner with one PbO4 trigonal pyramid. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one PbO5 square pyramid, a cornercorner with one SiO4 tetrahedra, and a cornercorner with one PbO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. There are thirty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the tenth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to four Pb2+ atoms. In the thirteenth O2- site, O2- is bonded to four Pb2+ atoms to form edge-sharing OPb4 tetrahedra. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to four Pb2+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Si4+ atom. In the twenty-second O2- site, O2- is bonded to four Pb2+ atoms to form distorted edge-sharing OPb4 tetrahedra. In the twenty-third O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to four Pb2+ atoms. In the twenty-fifth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Si4+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Si4+ atom. In the thirty-first O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Si4+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one Si4+ atom. In the thirty-third O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the thirty-fourth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg9Si10Pb8(CO16)3 by Materials Project

Mg9Pb8Si10(CO16)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.10–2.16 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.23 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.22 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.27 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.15 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.09 Å. There are four inequivalent Pb+3.25+ sites. In the first Pb+3.25+ site, Pb+3.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.87 Å. In the second Pb+3.25+ site, Pb+3.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.87 Å. In the third Pb+3.25+ site, Pb+3.25+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.21–2.97 Å. In the fourth Pb+3.25+ site, Pb+3.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.93 Å. There are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–61°. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–60°. There is one shorter (1.61 Å) and three longer (1.65 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–62°. There is two shorter (1.63 Å) and two longer (1.66 Å) Si–O bond length. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.32 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.28 Å) and one longer (1.31 Å) C–O bond length. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mg2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mg2+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mg2+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mg2+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a tetrahedral geometry to four Pb+3.25+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+3.25+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+3.25+ and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+3.25+ and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of O–O bond distances ranging from 2.87–2.94 Å. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to four Pb+3.25+ and one C4+ atom. In the twenty-second O2- site, O2- is bonded in a single-bond geometry to two Pb+3.25+, one C4+, and one O2- atom. In the twenty-third O2- site, O2- is bonded in a single-bond geometry to two Pb+3.25+, one C4+, and one O2- atom. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to two Pb+3.25+, one C4+, and one O2- atom. In the twenty-fifth O2- site, O2- is bonded in a single-bond geometry to four Pb+3.25+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb3Au by Materials Project

AuPb3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Au sites. In the first Au site, Au is bonded in a 8-coordinate geometry to eight Pb atoms. There are a spread of Au–Pb bond distances ranging from 3.05–3.14 Å. In the second Au site, Au is bonded in a 8-coordinate geometry to eight Pb atoms. There are a spread of Au–Pb bond distances ranging from 3.05–3.14 Å. In the third Au site, Au is bonded in a 8-coordinate geometry to eight Pb atoms. There are a spread of Au–Pb bond distances ranging from 3.05–3.14 Å. There are seven inequivalent Pb sites. In the first Pb site, Pb is bonded in a 4-coordinate geometry to four Au atoms. In the second Pb site, Pb is bonded in a 4-coordinate geometry to four Au atoms. In the third Pb site, Pb is bonded in a 4-coordinate geometry to four Au atoms. In the fourth Pb site, Pb is bonded in a 2-coordinate geometry to two Au atoms. In the fifth Pb site, Pb is bonded in a 2-coordinate geometry to two Au atoms. In the sixth Pb site, Pb is bonded in a distorted bent 120 degrees geometry to two Au atoms. In the seventh Pb site, Pb is bonded in a distorted bent 120 degrees geometry to two Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5(AsPb)3 by Materials Project

K5(PbAs)3 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to three Pb and four As atoms. There are a spread of K–Pb bond distances ranging from 3.74–4.14 Å. There are a spread of K–As bond distances ranging from 3.33–3.68 Å. In the second K site, K is bonded in a 5-coordinate geometry to one Pb and four As atoms. The K–Pb bond length is 4.09 Å. There are a spread of K–As bond distances ranging from 3.74–3.77 Å. In the third K site, K is bonded in a 7-coordinate geometry to four Pb and three As atoms. There are a spread of K–Pb bond distances ranging from 3.71–3.86 Å. There are two shorter (3.23 Å) and one longer (3.49 Å) K–As bond lengths. In the fourth K site, K is bonded in a 8-coordinate geometry to four equivalent Pb and four As atoms. There are two shorter (3.62 Å) and two longer (3.87 Å) K–Pb bond lengths. There are two shorter (3.47 Å) and two longer (3.59 Å) K–As bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 6-coordinate geometry to four K, one Pb, and two As atoms. The Pb–Pb bond length is 3.39 Å. There are one shorter (2.82 Å) and one longer (2.87 Å) Pb–As bond lengths. In the second Pb site, Pb is bonded in a 11-coordinate geometry to seven K, two equivalent Pb, and two equivalent As atoms. Both Pb–As bond lengths are 2.90 Å. There are two inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to seven K and two equivalent Pb atoms. In the second As site, As is bonded in a 8-coordinate geometry to six K and two Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlPb3OF9 by Materials Project

AlPb3OF9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Al3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.77–1.91 Å. There are three inequivalent Pb+2.67+ sites. In the first Pb+2.67+ site, Pb+2.67+ is bonded in a 8-coordinate geometry to two equivalent O2- and six F1- atoms. There are one shorter (2.87 Å) and one longer (2.95 Å) Pb–O bond lengths. There are a spread of Pb–F bond distances ranging from 2.35–2.89 Å. In the second Pb+2.67+ site, Pb+2.67+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.49–2.87 Å. In the third Pb+2.67+ site, Pb+2.67+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.50–2.68 Å. O2- is bonded in a distorted single-bond geometry to two equivalent Pb+2.67+ and one O2- atom. The O–O bond length is 1.24 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and one Pb+2.67+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two Pb+2.67+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Al3+ and two Pb+2.67+ atoms. In the fourth F1- site, F1- is bonded to four Pb+2.67+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the fifth F1- site, F1- is bonded to four Pb+2.67+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two Pb+2.67+ atoms. In the seventh F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Pb+2.67+ atoms. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two Pb+2.67+ atoms. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Al3+ and one Pb+2.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B10Pb4Cl2O19 by Materials Project

B10Pb4O19Cl2 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. there are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. There are two inequivalent Pb+2.50+ sites. In the first Pb+2.50+ site, Pb+2.50+ is bonded in a 9-coordinate geometry to seven O2- and two Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.52–3.11 Å. There are one shorter (2.91 Å) and one longer (3.18 Å) Pb–Cl bond lengths. In the second Pb+2.50+ site, Pb+2.50+ is bonded in a 10-coordinate geometry to eight O2- and two Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.61–3.09 Å. There are one shorter (3.10 Å) and one longer (3.13 Å) Pb–Cl bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb+2.50+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two B3+ and one Pb+2.50+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two Pb+2.50+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pb+2.50+ and one Cl1- atom. The O–Cl bond length is 2.43 Å. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two Pb+2.50+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Pb+2.50+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and two Pb+2.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb+2.50+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two Pb+2.50+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two Pb+2.50+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Pb+2.50+ and one O2- atom. In the second Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Pb+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlPb3SO11 by Materials Project

AlPb3SO11 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Al is bonded in an octahedral geometry to six O atoms. There are a spread of Al–O bond distances ranging from 1.91–1.95 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Pb–O bond distances ranging from 2.19–2.78 Å. In the second Pb site, Pb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Pb–O bond distances ranging from 2.19–2.70 Å. In the third Pb site, Pb is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of Pb–O bond distances ranging from 2.19–2.80 Å. S is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.48 Å) and one longer (1.53 Å) S–O bond length. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three Pb atoms. In the second O site, O is bonded in a single-bond geometry to three Pb and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to one Pb and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Pb and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Pb and one S atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Al and two Pb atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to one Al and two Pb atoms. In the eighth O site, O is bonded in a 1-coordinate geometry to one Al and two Pb atoms. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Al and two Pb atoms. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Al and two Pb atoms. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Al and two Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2H6Pb5C(SO7)3 by Materials Project

Cu2Pb5CH6(SO7)3 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent SO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.50 Å. There are three inequivalent Pb+3.60+ sites. In the first Pb+3.60+ site, Pb+3.60+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.42–2.99 Å. In the second Pb+3.60+ site, Pb+3.60+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.38–3.06 Å. In the third Pb+3.60+ site, Pb+3.60+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–3.06 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent S+3.33+ sites. In the first S+3.33+ site, S+3.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. There is three shorter (1.49 Å) and one longer (1.51 Å) S–O bond length. In the second S+3.33+ site, S+3.33+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.53 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+, two Pb+3.60+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+, two Pb+3.60+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+, one Pb+3.60+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S+3.33+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to three Pb+3.60+ and one S+3.33+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+3.60+ and one S+3.33+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+, one Pb+3.60+, and one S+3.33+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Pb+3.60+ and one S+3.33+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to three Pb+3.60+ and one S+3.33+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+3.60+ and one S+3.33+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+3.60+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb+3.60+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3BP4PbO16 by Materials Project

Na3BPbP4O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.87 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.87 Å. In the third Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.78 Å. In the fourth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.83 Å. In the fifth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.85 Å. In the sixth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.76 Å. There are two inequivalent B sites. In the first B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.49 Å. In the second B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.49 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Pb–O bond distances ranging from 2.41–2.76 Å. In the second Pb site, Pb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Pb–O bond distances ranging from 2.39–2.78 Å. There are eight inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are thirty-two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Pb and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to one Pb and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one P atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one P atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one P atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one P atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one P atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one B, and one P atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one B, and one P atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one B, and one P atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one B, and one P atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to one Na, one B, and one P atom. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one B, one Pb, and one P atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one B, one Pb, and one P atom. In the sixteenth O site, O is bonded in a 2-coordinate geometry to one Na, one B, and one P atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to two Na and one P atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to two Na and one P atom. In the nineteenth O site, O is bonded in a 1-coordinate geometry to two Na and one P atom. In the twentieth O site, O is bonded in a 1-coordinate geometry to two Na and one P atom. In the twenty-first O site, O is bonded in a 2-coordinate geometry to one Na, one Pb, and one P atom. In the twenty-second O site, O is bonded in a distorted single-bond geometry to one Na, one Pb, and one P atom. In the twenty-third O site, O is bonded in a distorted single-bond geometry to one Na, one Pb, and one P atom. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to one Na, one Pb, and one P atom. In the twenty-fifth O site, O is bonded in a 1-coordinate geometry to two Na, one Pb, and one P atom. In the twenty-sixth O site, O is bonded in a distorted tetrahedral geometry to three Na and one P atom. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to two Na, one Pb, and one P atom. In the twenty-eighth O site, O is bonded in a 4-coordinate geometry to three Na and one P atom. In the twenty-ninth O site, O is bonded in a 1-coordinate geometry to two Na, one Pb, and one P atom. In the thirtieth O site, O is bonded in a distorted single-bond geometry to two Na, one Pb, and one P atom. In the thirty-first O site, O is bonded in a distorted single-bond geometry to two Na, one Pb, and one P atom. In the thirty-second O site, O is bonded in a 1-coordinate geometry to two Na, one Pb, and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2Si2Pb7(S2O13)2 by Materials Project

Cu2Pb7Si2(S2O13)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent SiO4 tetrahedra, corners with two equivalent SO4 tetrahedra, and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.84–2.47 Å. There are four inequivalent Pb+3.43+ sites. In the first Pb+3.43+ site, Pb+3.43+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.42–2.60 Å. In the second Pb+3.43+ site, Pb+3.43+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.40–3.02 Å. In the third Pb+3.43+ site, Pb+3.43+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.57–2.99 Å. In the fourth Pb+3.43+ site, Pb+3.43+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.58 Å) and two longer (2.72 Å) Pb–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Si–O bond distances ranging from 1.64–1.71 Å. There are two inequivalent S4+ sites. In the first S4+ site, S4+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the second S4+ site, S4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two Pb+3.43+ and one S4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+3.43+ and one Si4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+3.43+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+, two Pb+3.43+, and one S4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+3.43+ and one S4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to three Pb+3.43+ and one S4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu2+ and one Pb+3.43+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+, one Pb+3.43+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlPb3OF9 by Materials Project

AlPb3OF9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Al3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.77–1.87 Å. There are three inequivalent Pb+2.67+ sites. In the first Pb+2.67+ site, Pb+2.67+ is bonded in a 8-coordinate geometry to two equivalent O2- and six F1- atoms. There are one shorter (2.40 Å) and one longer (2.65 Å) Pb–O bond lengths. There are a spread of Pb–F bond distances ranging from 2.43–2.59 Å. In the second Pb+2.67+ site, Pb+2.67+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.47–2.71 Å. In the third Pb+2.67+ site, Pb+2.67+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.50–2.90 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Pb+2.67+ atoms. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two Pb+2.67+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two Pb+2.67+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and one Pb+2.67+ atom. In the fourth F1- site, F1- is bonded to four Pb+2.67+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the fifth F1- site, F1- is bonded to four Pb+2.67+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two Pb+2.67+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Pb+2.67+ atoms. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two Pb+2.67+ atoms. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and one Pb+2.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B2Pb6SO12 by Materials Project

B2Pb6SO12 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. There are four inequivalent Pb+3.33+ sites. In the first Pb+3.33+ site, Pb+3.33+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.20–2.78 Å. In the second Pb+3.33+ site, Pb+3.33+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–2.88 Å. In the third Pb+3.33+ site, Pb+3.33+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.22–2.75 Å. In the fourth Pb+3.33+ site, Pb+3.33+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.45–2.52 Å. S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.52 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pb+3.33+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Pb+3.33+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Pb+3.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Pb+3.33+ atoms. In the fifth O2- site, O2- is bonded to four Pb+3.33+ atoms to form distorted corner-sharing OPb4 tetrahedra. In the sixth O2- site, O2- is bonded in a single-bond geometry to three Pb+3.33+ and one S2- atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Pb+3.33+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P2Pb3O8 by Materials Project

Pb3(PO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seventeen inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four PbO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.29–2.85 Å. In the second Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four PbO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.30–2.72 Å. In the third Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.43–2.99 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.63–2.94 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.56–2.98 Å. In the sixth Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four PbO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.29–2.85 Å. In the seventh Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four PbO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.30–2.72 Å. In the eighth Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four PbO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.30–2.72 Å. In the ninth Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four PbO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.29–2.85 Å. In the tenth Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four PbO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.29–2.85 Å. In the eleventh Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four PbO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.30–2.72 Å. In the twelfth Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four PbO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.29–2.85 Å. In the thirteenth Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four PbO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.30–2.72 Å. In the fourteenth Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.63–2.94 Å. In the fifteenth Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.43–2.99 Å. In the sixteenth Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.56–2.98 Å. In the seventeenth Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four PbO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.30–2.72 Å. There are ten inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one P5+ atom. The O–Pb bond length is 2.29 Å. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. The O–P bond length is 1.56 Å. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. The O–P bond length is 1.56 Å. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. The O–Pb bond length is 2.58 Å. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. The O–P bond length is 1.56 Å. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. The O–P bond length is 1.57 Å. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one P5+ atom. The O–P bond length is 1.57 Å. In the thirty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the fortieth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the forty-first O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the forty-second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. The O–Pb bond length is 2.85 Å. In the forty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one P5+ atom. The O–P bond length is 1.57 Å. In the forty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a dis

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuTePb3CO10 by Materials Project

CuPb3CTeO10 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.61 Å. There are three inequivalent Pb+2.67+ sites. In the first Pb+2.67+ site, Pb+2.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.25–2.87 Å. In the second Pb+2.67+ site, Pb+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–3.05 Å. In the third Pb+2.67+ site, Pb+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.26–2.97 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.32 Å. Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.00 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three Pb+2.67+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+, one Pb+2.67+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+, two equivalent Pb+2.67+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Pb+2.67+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Pb+2.67+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Pb+2.67+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Pb+2.67+, and one Te6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to four Pb+2.67+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pb+2.67+ and one Te6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to three Pb+2.67+ and one C4+ atom.

36 MATERIALS SCIENCE↗